
 CHEMBL512723

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.2891    0.9072   -1.4599 C   0  0  0  0  0
   -1.0936    0.2594   -1.5194 C   0  0  0  0  0
   -1.0284   -1.0833   -2.0949 N   0  0  0  0  0
   -0.1321   -1.9608   -1.3453 C   0  0  0  0  0
    1.2836   -1.3863   -1.2739 C   0  0  0  0  0
    1.3075    0.0385   -0.7032 C   0  0  0  0  0
    1.0667    0.0339    0.8146 C   0  0  0  0  0
    1.1638    1.3791    1.3087 O   0  0  0  0  0
    0.9403    1.5429    2.6388 C   0  0  0  0  0
    0.6972    0.5534    3.4515 N   0  0  0  0  0
    0.4909    0.9511    4.7899 C   0  0  0  0  0
    0.5292    2.2461    5.2259 C   0  0  0  0  0
    0.7868    3.2649    4.3357 N   0  0  0  0  0
    1.0023    2.9357    3.0147 C   0  0  0  0  0
    1.2401    4.1030    2.3165 C   0  0  0  0  0
    1.1626    5.1706    3.2459 C   0  0  0  0  0
    0.8816    4.6257    4.4828 C   0  0  0  0  0
    0.2465    2.4437    6.8641 S   0  0  0  0  0
    0.0594    0.7354    7.0491 C   0  0  0  0  0
    0.2172    0.0564    5.8511 C   0  0  0  0  0
    0.6522    1.0608   -2.4852 H   0  0  0  0  0
    0.2119    1.9036   -1.0104 H   0  0  0  0  0
   -1.7478    0.8769   -2.1449 H   0  0  0  0  0
   -1.5509    0.2247   -0.5239 H   0  0  0  0  0
   -1.9640   -1.4888   -2.1126 H   0  0  0  0  0
   -0.5304   -2.1397   -0.3399 H   0  0  0  0  0
   -0.0947   -2.9348   -1.8456 H   0  0  0  0  0
    1.9223   -2.0485   -0.6775 H   0  0  0  0  0
    1.7114   -1.3695   -2.2852 H   0  0  0  0  0
    2.3014    0.4726   -0.8752 H   0  0  0  0  0
    1.8340   -0.5788    1.3031 H   0  0  0  0  0
    0.0788   -0.3698    1.0602 H   0  0  0  0  0
    1.4449    4.1745    1.2551 H   0  0  0  0  0
    1.2968    6.2245    3.0366 H   0  0  0  0  0
    0.7431    5.0975    5.4461 H   0  0  0  0  0
   -0.1558    0.3200    8.0242 H   0  0  0  0  0
    0.1390   -1.0187    5.7530 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 20  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL512723

>  <PubChem CID>
44592081

>  <Formula>
C15H17N3OS

>  <Molecular Weight>
287.381000

>  <IUPAC Name>


>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CNCCC1COC2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
C1CNCCC1COC2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C15H17N3OS/c1-2-13-14(19-10-11-3-6-16-7-4-11)17-12-5-9-20-15(12)18(13)8-1/h1-2,5,8-9,11,16H,3-4,6-7,10H2

>  <InChI Key>
FDBAIZPEAYLIAH-UHFFFAOYSA-N

